[3-oxo-4-[2-(trifluoromethyl)phenyl]-1H-2-benzofuran-5-yl]methyl acetate

C18H13F3O4 — CID 101369909

IUPAC[3-oxo-4-[2-(trifluoromethyl)phenyl]-1H-2-benzofuran-5-yl]methyl acetate
SMILESCC(=O)OCc1ccc2c(c1-c1ccccc1C(F)(F)F)C(=O)OC2
InChIInChI=1S/C18H13F3O4/c1-10(22)24-8-11-6-7-12-9-25-17(23)16(12)15(11)13-4-2-3-5-14(13)18(19,20)21/h2-7H,8-9H2,1H3
InChIKeyKYQXQVAKBYWUAH-UHFFFAOYSA-N
MW350.29 g/mol
LogP4.11
Rot. Bonds3

About [3-oxo-4-[2-(trifluoromethyl)phenyl]-1H-2-benzofuran-5-yl]methyl acetate

[3-oxo-4-[2-(trifluoromethyl)phenyl]-1H-2-benzofuran-5-yl]methyl acetate (PubChem CID 101369909) has the molecular formula C18H13F3O4 and a molecular weight of 350.29 g/mol. Its IUPAC name is [3-oxo-4-[2-(trifluoromethyl)phenyl]-1H-2-benzofuran-5-yl]methyl acetate.

Molecular Properties

Compound Name[3-oxo-4-[2-(trifluoromethyl)phenyl]-1H-2-benzofuran-5-yl]methyl acetate
PubChem CID101369909
Molecular FormulaC18H13F3O4
Molecular Weight350.29 g/mol
Exact Mass350.08
IUPAC Name[3-oxo-4-[2-(trifluoromethyl)phenyl]-1H-2-benzofuran-5-yl]methyl acetate
SMILESCC(=O)OCc1ccc2c(c1-c1ccccc1C(F)(F)F)C(=O)OC2
InChIInChI=1S/C18H13F3O4/c1-10(22)24-8-11-6-7-12-9-25-17(23)16(12)15(11)13-4-2-3-5-14(13)18(19,20)21/h2-7H,8-9H2,1H3
InChIKeyKYQXQVAKBYWUAH-UHFFFAOYSA-N
XLogP4.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.29
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Trimethyl 1,2,4-benzenetricarboxylate
CID 17159
4-Methylphthalic anhydride
CID 88069
4,4'-Carbonyldiphthalic anhydride
CID 75498
Triallyl trimellitate
CID 75903
5,5'-Bi-2-benzofuran-1,1',3,3'-tetrone
CID 75494
Tri-n-octyl trimellitate
CID 6960
3-Phenylphthalide
CID 95365
3-(4-methylbenzylidene)-2-benzofuran-1(3H)-one
CID 678302
Tridecyl Trimellitate
CID 61333
3,6-Dimethylphthalic anhydride
CID 21616
Trihexyl benzene-1,2,4-tricarboxylate
CID 73718
1(3H)-Isobenzofuranone, 3-(4-methylphenyl)-
CID 2885051

Frequently Asked Questions

What is the IUPAC name of [3-oxo-4-[2-(trifluoromethyl)phenyl]-1H-2-benzofuran-5-yl]methyl acetate?
The IUPAC name of [3-oxo-4-[2-(trifluoromethyl)phenyl]-1H-2-benzofuran-5-yl]methyl acetate (CID 101369909) is [3-oxo-4-[2-(trifluoromethyl)phenyl]-1H-2-benzofuran-5-yl]methyl acetate.
What is the SMILES notation for [3-oxo-4-[2-(trifluoromethyl)phenyl]-1H-2-benzofuran-5-yl]methyl acetate?
The canonical SMILES for [3-oxo-4-[2-(trifluoromethyl)phenyl]-1H-2-benzofuran-5-yl]methyl acetate is CC(=O)OCc1ccc2c(c1-c1ccccc1C(F)(F)F)C(=O)OC2.
What is the InChIKey of [3-oxo-4-[2-(trifluoromethyl)phenyl]-1H-2-benzofuran-5-yl]methyl acetate?
The InChIKey is KYQXQVAKBYWUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3O4/c1-10(22)24-8-11-6-7-12-9-25-17(23)16(12)15(11)13-4-2-3-5-14(13)18(19,20)21/h2-7H,8-9H2,1H3.
What are the key properties of [3-oxo-4-[2-(trifluoromethyl)phenyl]-1H-2-benzofuran-5-yl]methyl acetate?
[3-oxo-4-[2-(trifluoromethyl)phenyl]-1H-2-benzofuran-5-yl]methyl acetate has a molecular weight of 350.29 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-4-[2-(trifluoromethyl)phenyl]-1H-2-benzofuran-5-yl]methyl acetate is sourced from PubChem (CID 101369909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).